15996413
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56
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1
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54
30
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56
2
2
1
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2
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2
2
2
1
1
1
1
1
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2
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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56
-2.1515
2.7662
-3.4596
0.0922
2.4828
2.0058
-3.6871
-4.4701
-2.2405
-4.1984
-2.1679
-5.1492
-3.1627
-4.7424
-2.2586
-1.0773
1.3403
2.4557
2.3258
1.5173
3.7023
2.1553
1.9081
2.5573
2.764
3.8564
2.0673
1.5665
1.7264
1.4755
-4.1647
-3.7212
-4.2191
-5.5386
-1.6963
-1.7421
-2.3411
-1.1576
-5.2077
-6.1634
-3.0102
-5.4735
-4.7228
-3.4461
-0.931
-1.3051
-0.004
0.6966
4.561
2.6422
2.8847
4.827
2.2585
1.3692
1.6545
1.2087
1.0438
0.5567
2.5176
2.0017
-1.6328
-0.6703
-2.6839
-1.3997
-2.3776
-0.294
-1.4675
0.8659
-0.3449
1.9384
2.0197
2.8382
2.4601
1.6036
0.1703
3.814
2.0846
-2.5333
-2.0371
-0.2754
4.2948
3.4301
-3.8995
-2.9354
-4.7847
-4.3035
-3.2296
-3.3395
-1.0392
-1.6459
-3.3078
-1.8919
-2.055
-1.0503
1.316
0.5148
0.4605
2.7537
1.5308
3.3336
3.644
3.2744
1.0175
4.5253
1.4204
-1.9931
5.3424
3.8046
-4.2813
-2.575
-5.8488
-4.9932
-1.4986
-2.3806
-0.2647
-0.1966
-1.7271
0.862
-0.2387
-0.5245
0.1307
0.4653
1.357
0.4381
1.321
-0.5627
-0.7606
-0.2879
0.1999
0.2736
-0.0743
0.5413
0.6742
-0.7106
0.5692
-1.5094
0.9417
1.0083
-0.9857
1.5852
0.0351
1.3194
0.5851
-1.1162
-1.5296
-0.5294
0.3281
-0.718
2.2663
1.4317
1.4384
0.213
2.0348
-0.5459
-1.5799
0.3399
-1.0163
0.6915
-0.4198
0.504
0.7296
-2.6634
1.2017
1.32
-1.9849
2.5918
-0.1696
2.1148
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00F415FD00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
71.445
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.853
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 17333057211917682464
1100329 8 17473825022404814689
11370993 70 18053383489736492473
114674 6 18410018749049100800
12156800 1 15816994547000909955
12788726 201 17475245595775050982
13122387 1 17471012476018753595
13140716 1 18338785814745077368
1361 2 18123465253417548151
138480 1 18267018345451874194
17921350 177 18201726098105222895
19930381 70 18409162217234097251
20764821 26 18337100263150112653
20775438 99 18122308416950820647
21133410 32 16738951234871453002
21133410 62 17543033108012128335
23559900 14 18340482279471236457
238918 7 18125159583259981856
4403749 210 17977361043948232248
463206 1 18048322145666723235
6433294 58 18337670819669956745
66674814 147 17330532750431865247
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
585.72
8.7
6.87
1.47
9.79
3.4
-0.35
-4.48
0.23
-5.68
1.23
-0.77
0.54
1.59
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1259.196
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
317.8
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
136
148
109
10
19
120
125
88
67
44
55
138
79
8
139
57
71
47
100
130
70
6
20
141
66
56
11
63
128
145
76
115
48
21
116
86
123
89
61
31
62
23
127
64
97
38
58
41
137
132
106
99
42
143
69
14
114
112
105
108
103
140
43
126
50
113
52
15
33
39
26
142
73
146
90
65
75
18
92
102
144
17
87
118
85
9
83
13
22
94
77
104
93
129
45
96
95
12
134
131
59
91
37
101
46
35
2
82
27
40
34
32
121
54
98
29
124
147
78
24
25
3
84
80
117
74
49
68
16
133
36
107
122
30
72
60
110
135
5
119
51
4
111
53
7
81
28
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
40
1 -0.57
10 -0.28
11 0.14
12 0.14
13 -0.29
14 0.3
15 0.57
16 0.43
17 0.1
18 0.09
19 0.36
2 -0.57
20 -0.15
21 -0.15
22 0.12
23 0.18
24 0.63
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.73
30 -0.15
4 -0.87
41 0.15
44 0.37
47 0.4
48 0.15
49 0.15
5 -0.55
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.63
8 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 donor
1 6 acceptor
6 17 18 20 21 25 26 rings
6 22 23 27 28 29 30 rings
6 5 6 19 22 23 24 rings
6 7 8 9 10 11 13 rings
30
0
0
0
0
0
0
0
1
12